[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate

C21H19FO7 — CID 69462306

IUPAC[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@H]1F
InChIInChI=1S/C21H19FO7/c1-12(23)28-20-17(22)21(27,18(26)14-10-6-3-7-11-14)19(29-20)16(25)15(24)13-8-4-2-5-9-13/h2-11,16-17,19-20,25,27H,1H3/t16?,17-,19+,20-,21+/m0/s1
InChIKeyDHYSPRNBNQYBRU-GDGKFYENSA-N
MW402.37 g/mol
LogP1.47
Rot. Bonds6

About [(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate

[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate (PubChem CID 69462306) has the molecular formula C21H19FO7 and a molecular weight of 402.37 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate
PubChem CID69462306
Molecular FormulaC21H19FO7
Molecular Weight402.37 g/mol
Exact Mass402.11
IUPAC Name[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@H]1F
InChIInChI=1S/C21H19FO7/c1-12(23)28-20-17(22)21(27,18(26)14-10-6-3-7-11-14)19(29-20)16(25)15(24)13-8-4-2-5-9-13/h2-11,16-17,19-20,25,27H,1H3/t16?,17-,19+,20-,21+/m0/s1
InChIKeyDHYSPRNBNQYBRU-GDGKFYENSA-N
XLogP1.47
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate (CID 69462306) is [(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate is CC(=O)O[C@H]1O[C@H](C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@H]1F.
What is the InChIKey of [(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate?
The InChIKey is DHYSPRNBNQYBRU-GDGKFYENSA-N. The full InChI is InChI=1S/C21H19FO7/c1-12(23)28-20-17(22)21(27,18(26)14-10-6-3-7-11-14)19(29-20)16(25)15(24)13-8-4-2-5-9-13/h2-11,16-17,19-20,25,27H,1H3/t16?,17-,19+,20-,21+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate?
[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate has a molecular weight of 402.37 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] acetate is sourced from PubChem (CID 69462306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).